CID 11020903

Ethyl 5-bromothiadiazole-4-carboxylate

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

CCOC(=O)C1=C(SN=N1)Br

InChI

InChI=1S/C5H5BrN2O2S/c1-2-10-5(9)3-4(6)11-8-7-3/h2H2,1H3

InChIKey

MBEUYMRLYKXBGT-UHFFFAOYSA-N

Compound name

ethyl 5-bromothiadiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.9255 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.93278	131.1
[M+Na]+	258.91472	145.2
[M-H]-	234.91822	136.1
[M+NH4]+	253.95932	152.8
[M+K]+	274.88866	135.2
[M+H-H2O]+	218.92276	131.3
[M+HCOO]-	280.92370	147.9
[M+CH3COO]-	294.93935	183.5
[M+Na-2H]-	256.90017	135.9
[M]+	235.92495	153.9
[M]-	235.92605	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe